USER MOD reduce.3.24.130724 H: found=0, std=0, add=65, rem=0, adj=0 USER MOD reduce.3.24.130724 removed 65 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 9 30.161 20.479 28.510 1.00 0.00 N ATOM 122 CA PRO A 9 31.131 19.983 29.487 1.00 0.00 C ATOM 123 C PRO A 9 30.505 19.858 30.891 1.00 0.00 C ATOM 124 O PRO A 9 29.453 20.454 31.146 1.00 0.00 O ATOM 125 CB PRO A 9 32.265 21.019 29.475 1.00 0.00 C ATOM 126 CG PRO A 9 31.533 22.317 29.164 1.00 0.00 C ATOM 127 CD PRO A 9 30.471 21.860 28.172 1.00 0.00 C ATOM 0 HA PRO A 9 31.485 18.983 29.235 1.00 0.00 H new ATOM 0 HB2 PRO A 9 32.781 21.065 30.434 1.00 0.00 H new ATOM 0 HB3 PRO A 9 33.016 20.787 28.720 1.00 0.00 H new ATOM 0 HG2 PRO A 9 31.092 22.759 30.057 1.00 0.00 H new ATOM 0 HG3 PRO A 9 32.198 23.066 28.733 1.00 0.00 H new ATOM 0 HD2 PRO A 9 29.581 22.486 28.240 1.00 0.00 H new ATOM 0 HD3 PRO A 9 30.837 21.937 27.148 1.00 0.00 H new ATOM 135 N PRO A 10 31.156 19.153 31.834 1.00 0.00 N ATOM 136 CA PRO A 10 30.685 19.031 33.214 1.00 0.00 C ATOM 137 C PRO A 10 30.731 20.370 33.967 1.00 0.00 C ATOM 138 O PRO A 10 31.413 21.308 33.544 1.00 0.00 O ATOM 139 CB PRO A 10 31.608 17.992 33.856 1.00 0.00 C ATOM 140 CG PRO A 10 32.912 18.133 33.074 1.00 0.00 C ATOM 141 CD PRO A 10 32.422 18.449 31.666 1.00 0.00 C ATOM 0 HA PRO A 10 29.638 18.729 33.251 1.00 0.00 H new ATOM 0 HB2 PRO A 10 31.755 18.189 34.918 1.00 0.00 H new ATOM 0 HB3 PRO A 10 31.198 16.986 33.772 1.00 0.00 H new ATOM 0 HG2 PRO A 10 33.540 18.930 33.473 1.00 0.00 H new ATOM 0 HG3 PRO A 10 33.503 17.217 33.102 1.00 0.00 H new ATOM 0 HD2 PRO A 10 33.144 19.065 31.130 1.00 0.00 H new ATOM 0 HD3 PRO A 10 32.288 17.537 31.085 1.00 0.00 H new ATOM 149 N GLU A 11 30.046 20.431 35.113 1.00 0.00 N ATOM 150 CA GLU A 11 30.020 21.562 36.060 1.00 0.00 C ATOM 151 C GLU A 11 29.125 22.722 35.563 1.00 0.00 C ATOM 152 O GLU A 11 29.614 23.751 35.086 1.00 0.00 O ATOM 153 CB GLU A 11 31.436 22.014 36.484 1.00 0.00 C ATOM 154 CG GLU A 11 32.355 20.862 36.922 1.00 0.00 C ATOM 155 CD GLU A 11 33.767 21.360 37.227 1.00 0.00 C ATOM 156 OE1 GLU A 11 34.550 21.615 36.276 1.00 0.00 O ATOM 157 OE2 GLU A 11 34.125 21.485 38.421 1.00 0.00 O ATOM 0 H GLU A 11 29.463 19.655 35.426 1.00 0.00 H new ATOM 0 HA GLU A 11 29.549 21.197 36.973 1.00 0.00 H new ATOM 0 HB2 GLU A 11 31.903 22.541 35.652 1.00 0.00 H new ATOM 0 HB3 GLU A 11 31.348 22.727 37.304 1.00 0.00 H new ATOM 0 HG2 GLU A 11 31.939 20.379 37.806 1.00 0.00 H new ATOM 0 HG3 GLU A 11 32.395 20.108 36.136 1.00 0.00 H new ATOM 164 N PHE A 12 27.798 22.548 35.607 1.00 0.00 N ATOM 165 CA PHE A 12 26.823 23.497 35.045 1.00 0.00 C ATOM 166 C PHE A 12 25.472 23.502 35.796 1.00 0.00 C ATOM 167 O PHE A 12 24.687 22.554 35.727 1.00 0.00 O ATOM 168 CB PHE A 12 26.662 23.228 33.530 1.00 0.00 C ATOM 169 CG PHE A 12 26.130 21.862 33.125 1.00 0.00 C ATOM 170 CD1 PHE A 12 26.997 20.758 33.052 1.00 0.00 C ATOM 171 CD2 PHE A 12 24.771 21.697 32.781 1.00 0.00 C ATOM 172 CE1 PHE A 12 26.521 19.501 32.656 1.00 0.00 C ATOM 173 CE2 PHE A 12 24.289 20.431 32.389 1.00 0.00 C ATOM 174 CZ PHE A 12 25.168 19.334 32.330 1.00 0.00 C ATOM 0 H PHE A 12 27.363 21.733 36.040 1.00 0.00 H new ATOM 0 HA PHE A 12 27.214 24.505 35.183 1.00 0.00 H new ATOM 0 HB2 PHE A 12 25.995 23.987 33.120 1.00 0.00 H new ATOM 0 HB3 PHE A 12 27.633 23.368 33.056 1.00 0.00 H new ATOM 0 HD1 PHE A 12 28.040 20.880 33.304 1.00 0.00 H new ATOM 0 HD2 PHE A 12 24.099 22.542 32.818 1.00 0.00 H new ATOM 0 HE1 PHE A 12 27.197 18.660 32.602 1.00 0.00 H new ATOM 0 HE2 PHE A 12 23.247 20.304 32.135 1.00 0.00 H new ATOM 0 HZ PHE A 12 24.800 18.363 32.033 1.00 0.00 H new ATOM 184 N LEU A 13 25.174 24.605 36.493 1.00 0.00 N ATOM 185 CA LEU A 13 23.917 24.828 37.227 1.00 0.00 C ATOM 186 C LEU A 13 22.776 25.283 36.290 1.00 0.00 C ATOM 187 O LEU A 13 22.267 26.397 36.415 1.00 0.00 O ATOM 188 CB LEU A 13 24.112 25.838 38.379 1.00 0.00 C ATOM 189 CG LEU A 13 25.133 25.475 39.472 1.00 0.00 C ATOM 190 CD1 LEU A 13 26.564 25.890 39.109 1.00 0.00 C ATOM 191 CD2 LEU A 13 24.769 26.206 40.765 1.00 0.00 C ATOM 0 H LEU A 13 25.819 25.392 36.566 1.00 0.00 H new ATOM 0 HA LEU A 13 23.627 23.870 37.659 1.00 0.00 H new ATOM 0 HB2 LEU A 13 24.409 26.792 37.944 1.00 0.00 H new ATOM 0 HB3 LEU A 13 23.146 25.993 38.859 1.00 0.00 H new ATOM 0 HG LEU A 13 25.098 24.391 39.584 1.00 0.00 H new ATOM 0 HD11 LEU A 13 27.240 25.609 39.916 1.00 0.00 H new ATOM 0 HD12 LEU A 13 26.867 25.387 38.190 1.00 0.00 H new ATOM 0 HD13 LEU A 13 26.604 26.969 38.962 1.00 0.00 H new ATOM 0 HD21 LEU A 13 25.490 25.952 41.542 1.00 0.00 H new ATOM 0 HD22 LEU A 13 24.787 27.282 40.592 1.00 0.00 H new ATOM 0 HD23 LEU A 13 23.771 25.906 41.084 1.00 0.00 H new ATOM 203 N PHE A 14 22.396 24.455 35.313 1.00 0.00 N ATOM 204 CA PHE A 14 21.360 24.784 34.322 1.00 0.00 C ATOM 205 C PHE A 14 20.368 23.624 34.142 1.00 0.00 C ATOM 206 O PHE A 14 20.766 22.526 33.750 1.00 0.00 O ATOM 207 CB PHE A 14 22.000 25.146 32.969 1.00 0.00 C ATOM 208 CG PHE A 14 22.831 26.417 32.942 1.00 0.00 C ATOM 209 CD1 PHE A 14 24.169 26.393 33.382 1.00 0.00 C ATOM 210 CD2 PHE A 14 22.288 27.616 32.444 1.00 0.00 C ATOM 211 CE1 PHE A 14 24.962 27.553 33.315 1.00 0.00 C ATOM 212 CE2 PHE A 14 23.078 28.776 32.378 1.00 0.00 C ATOM 213 CZ PHE A 14 24.414 28.744 32.810 1.00 0.00 C ATOM 0 H PHE A 14 22.801 23.528 35.184 1.00 0.00 H new ATOM 0 HA PHE A 14 20.809 25.647 34.696 1.00 0.00 H new ATOM 0 HB2 PHE A 14 22.633 24.316 32.656 1.00 0.00 H new ATOM 0 HB3 PHE A 14 21.206 25.239 32.228 1.00 0.00 H new ATOM 0 HD1 PHE A 14 24.589 25.478 33.773 1.00 0.00 H new ATOM 0 HD2 PHE A 14 21.261 27.645 32.112 1.00 0.00 H new ATOM 0 HE1 PHE A 14 25.988 27.528 33.651 1.00 0.00 H new ATOM 0 HE2 PHE A 14 22.657 29.694 31.994 1.00 0.00 H new ATOM 0 HZ PHE A 14 25.021 29.636 32.754 1.00 0.00 H new ATOM 223 N GLY A 15 19.077 23.900 34.356 1.00 0.00 N ATOM 224 CA GLY A 15 17.958 22.944 34.322 1.00 0.00 C ATOM 225 C GLY A 15 16.928 23.245 33.225 1.00 0.00 C ATOM 226 O GLY A 15 15.747 22.918 33.360 1.00 0.00 O ATOM 0 H GLY A 15 18.765 24.847 34.569 1.00 0.00 H new ATOM 0 HA2 GLY A 15 18.353 21.939 34.172 1.00 0.00 H new ATOM 0 HA3 GLY A 15 17.457 22.948 35.290 1.00 0.00 H new ATOM 230 N LYS A 16 17.375 23.889 32.142 1.00 0.00 N ATOM 231 CA LYS A 16 16.596 24.139 30.919 1.00 0.00 C ATOM 232 C LYS A 16 16.163 22.819 30.246 1.00 0.00 C ATOM 233 O LYS A 16 16.742 21.763 30.539 1.00 0.00 O ATOM 234 CB LYS A 16 17.427 25.020 29.957 1.00 0.00 C ATOM 235 CG LYS A 16 17.272 26.531 30.218 1.00 0.00 C ATOM 236 CD LYS A 16 18.103 27.030 31.407 1.00 0.00 C ATOM 237 CE LYS A 16 17.875 28.516 31.711 1.00 0.00 C ATOM 238 NZ LYS A 16 18.325 29.416 30.625 1.00 0.00 N ATOM 0 H LYS A 16 18.322 24.265 32.088 1.00 0.00 H new ATOM 0 HA LYS A 16 15.681 24.669 31.183 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.479 24.750 30.047 1.00 0.00 H new ATOM 0 HB3 LYS A 16 17.129 24.804 28.931 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.566 27.079 29.323 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.221 26.755 30.399 1.00 0.00 H new ATOM 0 HD2 LYS A 16 17.855 26.441 32.290 1.00 0.00 H new ATOM 0 HD3 LYS A 16 19.160 26.864 31.200 1.00 0.00 H new ATOM 0 HE2 LYS A 16 16.813 28.683 31.894 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.401 28.776 32.629 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 18.142 30.404 30.895 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 19.344 29.284 30.464 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 17.805 29.194 29.752 1.00 0.00 H new